ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate

C35H37N3O3 — CID 143433533

About ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate

ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate (PubChem CID 143433533) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate
• PubChem CID: 143433533
• Molecular Formula: C35H37N3O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.28
• IUPAC Name: ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate
• SMILES: C=C(/C(=C\N(C)c1ccc(-c2nc3ccccc3o2)cc1)C(=O)OCC)N(Cc1ccccc1)C1CCC=CCC1
• InChI: InChI=1S/C35H37N3O3/c1-4-40-35(39)31(26(2)38(24-27-14-8-7-9-15-27)30-16-10-5-6-11-17-30)25-37(3)29-22-20-28(21-23-29)34-36-32-18-12-13-19-33(32)41-34/h5-9,12-15,18-23,25,30H,2,4,10-11,16-17,24H2,1,3H3/b31-25+
• InChIKey: PSEDVUCSPLMGTE-QCKNELIISA-N
• XLogP: 7.89
• TPSA: 58.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate?

The IUPAC name of ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate (CID 143433533) is ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate.

What is the SMILES notation for ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate?

The canonical SMILES for ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate is C=C(/C(=C\N(C)c1ccc(-c2nc3ccccc3o2)cc1)C(=O)OCC)N(Cc1ccccc1)C1CCC=CCC1.

What is the InChIKey of ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate?

The InChIKey is PSEDVUCSPLMGTE-QCKNELIISA-N. The full InChI is InChI=1S/C35H37N3O3/c1-4-40-35(39)31(26(2)38(24-27-14-8-7-9-15-27)30-16-10-5-6-11-17-30)25-37(3)29-22-20-28(21-23-29)34-36-32-18-12-13-19-33(32)41-34/h5-9,12-15,18-23,25,30H,2,4,10-11,16-17,24H2,1,3H3/b31-25+.

What are the key properties of ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate?

ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate has a molecular weight of 547.70 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[4-(1,3-benzoxazol-2-yl)-N-methylanilino]methylidene]-3-[benzyl(cyclohept-4-en-1-yl)amino]but-3-enoate is sourced from PubChem (CID 143433533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).